Recognising Stability of Crown Ethers by DFT Methods


Crown ethers are cyclic chemical compounds that consist of a ring containing several ether groups. The most common crown ethers are oligomers of ethylene oxide, the repeating unit being ethyleneoxy, i.e., -CH2CH2O-. Important members of this series are the tetramer (n = 4), the pentamer (n = 5), and the hexamer (n = 6). The term “crown” refers to the resemblance between the structure of crown ether bound to a cation, and a crown sitting on a person’s head. The first number in crown ether’s name refers to the number of atoms in the cycle, and the second number refers to the number of those atoms that are oxygen. Crown ethers are much broader than the oligomers of ethylene oxide; an important group is derived from catechol. In this study different stability of crown ethers were considered by various DFT methods to recognize reaction rate and structure ability to compare the activity of reaction.

Keywords: Crown ether, DFT, Stability, Reaction rate

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